3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile

C12H4ClF3N2O — CID 59225817

IUPAC3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(F)nc(F)c2F)c1
InChIInChI=1S/C12H4ClF3N2O/c13-7-1-6(5-17)2-8(3-7)19-9-4-10(14)18-12(16)11(9)15/h1-4H
InChIKeyDYVFDCJQXGUQAT-UHFFFAOYSA-N
MW284.62 g/mol
LogP3.82
Rot. Bonds2

About 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile

3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile (PubChem CID 59225817) has the molecular formula C12H4ClF3N2O and a molecular weight of 284.62 g/mol. Its IUPAC name is 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
PubChem CID59225817
Molecular FormulaC12H4ClF3N2O
Molecular Weight284.62 g/mol
Exact Mass284.00
IUPAC Name3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(F)nc(F)c2F)c1
InChIInChI=1S/C12H4ClF3N2O/c13-7-1-6(5-17)2-8(3-7)19-9-4-10(14)18-12(16)11(9)15/h1-4H
InChIKeyDYVFDCJQXGUQAT-UHFFFAOYSA-N
XLogP3.82
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
CID 59529751
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
CID 86644944
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
CID 90912515
3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
CID 71214549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile (CID 59225817) is 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2cc(F)nc(F)c2F)c1.
What is the InChIKey of 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile?
The InChIKey is DYVFDCJQXGUQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF3N2O/c13-7-1-6(5-17)2-8(3-7)19-9-4-10(14)18-12(16)11(9)15/h1-4H.
What are the key properties of 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile?
3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile has a molecular weight of 284.62 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 59225817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).